9869229
  -OEChem-10051722483D

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    0.5886   -2.7612    0.7153 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
DB12557

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

> <ORIGINAL_SOURCE_URL>
https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/UYGZODVVDUIDDQ-UHFFFAOYSA-N/SDF?record_type=3d

> <SMILES>
CCCCCS(=O)(=O)NC(=O)C1=CC=C2N=C(C)N(CC3=CC=C(Cl)C=C3Cl)C2=C1

> <INCHI_IDENTIFIER>
InChI=1S/C21H23Cl2N3O3S/c1-3-4-5-10-30(28,29)25-21(27)15-7-9-19-20(11-15)26(14(2)24-19)13-16-6-8-17(22)12-18(16)23/h6-9,11-12H,3-5,10,13H2,1-2H3,(H,25,27)

> <INCHI_KEY>
UYGZODVVDUIDDQ-UHFFFAOYSA-N

> <FORMULA>
C21H23Cl2N3O3S

> <MOLECULAR_WEIGHT>
468.39

> <EXACT_MASS>
467.0837182

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
53

> <JCHEM_AVERAGE_POLARIZABILITY>
46.69862268964281

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1-[(2,4-dichlorophenyl)methyl]-2-methyl-N-(pentane-1-sulfonyl)-1H-1,3-benzodiazole-6-carboxamide

> <ALOGPS_LOGP>
4.85

> <JCHEM_LOGP>
3.273554791955951

> <ALOGPS_LOGS>
-5.07

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.9375722864656484

> <JCHEM_PKA_STRONGEST_BASIC>
5.911945631879316

> <JCHEM_POLAR_SURFACE_AREA>
81.06

> <JCHEM_REFRACTIVITY>
119.37179999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.96e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-[(2,4-dichlorophenyl)methyl]-2-methyl-N-(pentane-1-sulfonyl)-1,3-benzodiazole-5-carboxamide

> <JCHEM_VEBER_RULE>
0

$$$$